NPs Basic Information
|
Name |
4-(3-Methoxy-5-methylphenoxy)-2-(2-hydroxyethyl)-6-methylphenol
|
| Molecular Formula | C17H20O4 | |
| IUPAC Name* |
2-(2-hydroxyethyl)-4-(3-methoxy-5-methylphenoxy)-6-methylphenol
|
|
| SMILES |
COc1cc(C)cc(Oc2cc(C)c(O)c(CCO)c2)c1
|
|
| InChI |
InChI=1S/C17H20O4/c1-11-6-14(20-3)10-15(7-11)21-16-8-12(2)17(19)13(9-16)4-5-18/h6-10,18-19H,4-5H2,1-3H3
|
|
| InChIKey |
NJBHFKUGOCLASE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 288.34 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.869 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.371 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.966 |
| 30% Bioavailability (F30%): | 0.583 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 98.85% |
| Volume Distribution (VD): | 0.474 | Fu: | 1.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.897 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.43 | CYP2C19-substrate: | 0.637 |
| CYP2C9-inhibitor: | 0.279 | CYP2C9-substrate: | 0.916 |
| CYP2D6-inhibitor: | 0.782 | CYP2D6-substrate: | 0.92 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 12.522 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.3 |
| Eye Corrosion: | 0.056 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.258 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005291 |  |
0.889 | D01SAT |  |
0.265 | ||
| ENC005290 |  |
0.766 | D06GCK |  |
0.257 | ||
| ENC000979 |  |
0.571 | D0S5CH |  |
0.256 | ||
| ENC004643 |  |
0.548 | D0B0AX |  |
0.255 | ||
| ENC003377 |  |
0.518 | D0C6DT |  |
0.250 | ||
| ENC002944 |  |
0.513 | D01XNB |  |
0.250 | ||
| ENC004152 |  |
0.513 | D04UTT |  |
0.248 | ||
| ENC002445 |  |
0.479 | D05CKR |  |
0.247 | ||
| ENC005402 |  |
0.474 | D06RGG |  |
0.245 | ||
| ENC005122 |  |
0.474 | D03TPR |  |
0.245 | ||